#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/29/4062929.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4062929
loop_
_publ_author_name
'Thomas M. Cameron'
'John C. Gordon'
'Brian L. Scott'
_publ_section_title
;
Synthesis and Characterization of
(Mono)pentamethylcyclopentadienyl Lutetium
Complexes: Formation of Bipyridyl Stabilized
Alkyls, Anilides, and a Terminal Acetylide
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0497700
_journal_year                    2004
_chemical_formula_sum            'C45 H41 Lu N3 O'
_chemical_formula_weight         814.78
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.360(4)
_cell_angle_beta                 101.884(4)
_cell_angle_gamma                98.837(5)
_cell_formula_units_Z            2
_cell_length_a                   9.485(2)
_cell_length_b                   11.204(2)
_cell_length_c                   22.304(5)
_cell_measurement_temperature    203(2)
_cell_volume                     2266.9(9)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    1.194
_cod_database_code               4062929
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.76778(3) 0.65388(3) 0.742392(12) 0.03191(11) Uani 1 1 d . . .
N1 N 0.5563(6) 0.7020(6) 0.7814(3) 0.0370(13) Uani 1 1 d . . .
N2 N 0.5562(6) 0.6657(6) 0.6602(3) 0.0361(13) Uani 1 1 d . . .
N3 N 0.7739(7) 0.8847(7) 0.7415(3) 0.0472(17) Uani 1 1 d . . .
C1 C 0.6202(10) 0.4222(8) 0.7124(5) 0.058(3) Uani 1 1 d . . .
C2 C 0.7411(11) 0.4276(7) 0.6873(4) 0.049(2) Uani 1 1 d . . .
C3 C 0.8650(10) 0.4472(8) 0.7351(5) 0.055(2) Uani 1 1 d . . .
C4 C 0.8154(14) 0.4576(9) 0.7932(4) 0.073(4) Uani 1 1 d . . .
C5 C 0.6700(14) 0.4427(8) 0.7787(5) 0.069(3) Uani 1 1 d . . .
C6 C 0.4654(12) 0.3882(11) 0.6775(8) 0.107(7) Uani 1 1 d . . .
H6A H 0.4020 0.3914 0.7059 0.161 Uiso 1 1 calc R . .
H6B H 0.4488 0.3070 0.6554 0.161 Uiso 1 1 calc R . .
H6C H 0.4453 0.4443 0.6487 0.161 Uiso 1 1 calc R . .
C7 C 0.7350(16) 0.3947(11) 0.6187(5) 0.082(4) Uani 1 1 d . . .
H7A H 0.8328 0.4048 0.6121 0.123 Uiso 1 1 calc R . .
H7B H 0.6812 0.4472 0.5956 0.123 Uiso 1 1 calc R . .
H7C H 0.6872 0.3113 0.6050 0.123 Uiso 1 1 calc R . .
C8 C 1.0231(12) 0.4431(11) 0.7280(8) 0.089(4) Uani 1 1 d . . .
H8A H 1.0884 0.4581 0.7682 0.134 Uiso 1 1 calc R . .
H8B H 1.0523 0.5045 0.7040 0.134 Uiso 1 1 calc R . .
H8C H 1.0268 0.3641 0.7075 0.134 Uiso 1 1 calc R . .
C9 C 0.9102(19) 0.4626(11) 0.8573(6) 0.098(5) Uani 1 1 d . . .
H9A H 1.0113 0.4724 0.8551 0.147 Uiso 1 1 calc R . .
H9B H 0.8833 0.3882 0.8731 0.147 Uiso 1 1 calc R . .
H9C H 0.8962 0.5304 0.8843 0.147 Uiso 1 1 calc R . .
C10 C 0.573(2) 0.4333(14) 0.8237(8) 0.117(6) Uani 1 1 d . . .
H10A H 0.4729 0.4248 0.8020 0.176 Uiso 1 1 calc R . .
H10B H 0.5990 0.5057 0.8539 0.176 Uiso 1 1 calc R . .
H10C H 0.5857 0.3634 0.8442 0.176 Uiso 1 1 calc R . .
C11 C 0.5627(9) 0.7206(9) 0.8414(4) 0.051(2) Uani 1 1 d . . .
H11 H 0.6515 0.7212 0.8686 0.061 Uiso 1 1 calc R . .
C12 C 0.4443(10) 0.7394(10) 0.8658(4) 0.058(2) Uani 1 1 d . . .
H12 H 0.4527 0.7526 0.9084 0.070 Uiso 1 1 calc R . .
C13 C 0.3122(10) 0.7380(11) 0.8247(5) 0.067(3) Uani 1 1 d . . .
H13 H 0.2295 0.7469 0.8399 0.081 Uiso 1 1 calc R . .
C14 C 0.3027(9) 0.7234(9) 0.7619(4) 0.054(2) Uani 1 1 d . . .
H14 H 0.2160 0.7273 0.7343 0.065 Uiso 1 1 calc R . .
C15 C 0.4285(7) 0.7024(7) 0.7403(3) 0.0386(16) Uani 1 1 d . . .
C16 C 0.4292(7) 0.6859(7) 0.6741(3) 0.0386(16) Uani 1 1 d . . .
C17 C 0.3056(10) 0.6923(11) 0.6297(4) 0.063(2) Uani 1 1 d . . .
H17 H 0.2203 0.7083 0.6408 0.075 Uiso 1 1 calc R . .
C18 C 0.3146(10) 0.6734(12) 0.5671(4) 0.069(3) Uani 1 1 d . . .
H18 H 0.2340 0.6756 0.5357 0.082 Uiso 1 1 calc R . .
C19 C 0.4458(11) 0.6513(12) 0.5528(4) 0.067(3) Uani 1 1 d . . .
H19 H 0.4539 0.6386 0.5118 0.080 Uiso 1 1 calc R . .
C20 C 0.5605(8) 0.6488(8) 0.5994(3) 0.0463(19) Uani 1 1 d . . .
H20 H 0.6476 0.6346 0.5894 0.056 Uiso 1 1 calc R . .
C21 C 0.7598(10) 0.9350(9) 0.6895(5) 0.052(2) Uani 1 1 d . . .
H21 H 0.7476 0.8845 0.6521 0.063 Uiso 1 1 calc R . .
C22 C 0.7624(14) 1.0605(11) 0.6886(7) 0.075(3) Uani 1 1 d . . .
H22 H 0.7579 1.0923 0.6516 0.090 Uiso 1 1 calc R . .
C23 C 0.7716(11) 1.1351(10) 0.7421(7) 0.075(4) Uani 1 1 d . . .
H23 H 0.7665 1.2172 0.7415 0.089 Uiso 1 1 calc R . .
C24 C 0.7886(13) 1.0883(11) 0.7976(5) 0.068(3) Uani 1 1 d . . .
H24 H 0.8014 1.1378 0.8353 0.082 Uiso 1 1 calc R . .
C25 C 0.7852(11) 0.9621(9) 0.7936(5) 0.059(2) Uani 1 1 d . . .
H25 H 0.7913 0.9288 0.8302 0.071 Uiso 1 1 calc R . .
C26 C 0.9097(8) 0.6943(7) 0.6672(3) 0.0399(16) Uani 1 1 d . . .
C27 C 0.9353(7) 0.7122(8) 0.6185(3) 0.0418(16) Uani 1 1 d . . .
C28 C 0.9473(7) 0.7280(6) 0.5550(2) 0.0478(19) Uani 1 1 d G . .
C29 C 1.0160(11) 0.8384(6) 0.5428(3) 0.089(4) Uani 1 1 d G . .
H29 H 1.0549 0.9030 0.5748 0.107 Uiso 1 1 calc R . .
C30 C 1.0266(13) 0.8524(7) 0.4826(4) 0.133(8) Uani 1 1 d G . .
H30 H 1.0726 0.9263 0.4744 0.159 Uiso 1 1 calc R . .
C31 C 0.9685(12) 0.7559(10) 0.4347(3) 0.124(7) Uani 1 1 d G . .
H31 H 0.9757 0.7653 0.3945 0.149 Uiso 1 1 calc R . .
C32 C 0.8998(11) 0.6455(9) 0.4470(3) 0.087(4) Uani 1 1 d G . .
H32 H 0.8609 0.5809 0.4149 0.104 Uiso 1 1 calc R . .
C33 C 0.8892(9) 0.6315(7) 0.5071(3) 0.089(5) Uani 1 1 d G . .
H33 H 0.8432 0.5576 0.5153 0.106 Uiso 1 1 calc R . .
C34 C 0.9221(7) 0.7373(7) 0.8413(3) 0.0401(13) Uiso 1 1 d . . .
C35 C 1.0079(8) 0.7791(8) 0.8897(3) 0.0431(14) Uiso 1 1 d . . .
C36 C 1.127(2) 0.8185(19) 0.9438(7) 0.045(4) Uani 0.50 1 d PG . .
C37 C 1.173(3) 0.7390(18) 0.9842(11) 0.066(5) Uani 0.50 1 d PG . .
C38 C 1.287(3) 0.781(3) 1.0359(11) 0.093(7) Uani 0.50 1 d PG . .
C39 C 1.355(2) 0.903(3) 1.0472(9) 0.086(8) Uani 0.50 1 d PG . .
C40 C 1.310(2) 0.983(2) 1.0068(9) 0.109(8) Uani 0.50 1 d PG . .
C41 C 1.195(2) 0.9404(18) 0.9551(7) 0.085(6) Uani 0.50 1 d PG . .
C36' C 1.106(2) 0.8326(19) 0.9485(8) 0.045(4) Uani 0.50 1 d PG . .
C37' C 1.208(3) 0.7647(19) 0.9742(11) 0.066(5) Uani 0.50 1 d PG . .
C38' C 1.310(3) 0.813(3) 1.0290(11) 0.093(7) Uani 0.50 1 d PG . .
C39' C 1.310(2) 0.930(3) 1.0581(8) 0.086(8) Uani 0.50 1 d PG . .
C40' C 1.209(2) 0.998(2) 1.0323(8) 0.109(8) Uani 0.50 1 d PG . .
C41' C 1.107(2) 0.9490(19) 0.9775(8) 0.085(6) Uani 0.50 1 d PG . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu1 C34 2.383(7) . ?
Lu1 C26 2.397(7) . ?
Lu1 N1 2.453(6) . ?
Lu1 N2 2.455(5) . ?
Lu1 N3 2.580(8) . ?
Lu1 C4 2.640(9) . ?
Lu1 C3 2.622(10) . ?
Lu1 C2 2.643(9) . ?
Lu1 C5 2.678(8) . ?
Lu1 C1 2.694(8) . ?
N1 C11 1.318(10) . ?
N1 C15 1.362(9) . ?
N2 C16 1.349(10) . ?
N2 C20 1.358(10) . ?
N3 C25 1.346(14) . ?
N3 C21 1.335(11) . ?
C1 C2 1.372(16) . ?
C1 C5 1.436(15) . ?
C1 C6 1.483(12) . ?
C2 C3 1.385(12) . ?
C2 C7 1.522(13) . ?
C3 C4 1.466(17) . ?
C3 C8 1.547(16) . ?
C4 C5 1.330(18) . ?
C4 C9 1.514(12) . ?
C5 C10 1.495(17) . ?
C11 C12 1.378(13) . ?
C12 C13 1.388(14) . ?
C13 C14 1.377(13) . ?
C14 C15 1.417(11) . ?
C15 C16 1.470(10) . ?
C16 C17 1.386(11) . ?
C17 C18 1.410(14) . ?
C18 C19 1.398(15) . ?
C19 C20 1.348(11) . ?
C21 C22 1.406(15) . ?
C22 C23 1.359(19) . ?
C23 C24 1.385(17) . ?
C24 C25 1.402(17) . ?
C26 C27 1.190(11) . ?
C27 C28 1.472(8) . ?
C28 C29 1.3900 . ?
C28 C33 1.3900 . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C34 C35 1.206(10) . ?
C35 C36 1.450(18) . ?
C35 C36' 1.448(17) . ?
C36 C37' 1.19(5) . ?
C36 C37 1.3900 . ?
C36 C41 1.3900 . ?
C36 C41' 1.63(4) . ?
C37 C37' 0.50(3) . ?
C37 C38 1.3900 . ?
C37 C36' 1.52(5) . ?
C37 C38' 1.52(5) . ?
C38 C37' 1.40(5) . ?
C38 C39 1.3900 . ?
C38 C39' 1.65(6) . ?
C39 C39' 0.63(4) . ?
C39 C38' 1.04(6) . ?
C39 C40 1.3900 . ?
C39 C40' 1.87(4) . ?
C40 C40' 1.23(3) . ?
C40 C39' 1.35(4) . ?
C40 C41 1.3900 . ?
C40 C41' 1.87(3) . ?
C40 C38' 2.02(5) . ?
C41 C41' 1.08(4) . ?
C41 C36' 1.34(3) . ?
C41 C40' 1.74(3) . ?
C36' C37' 1.3900 . ?
C36' C41' 1.3900 . ?
C37' C38' 1.3900 . ?
C38' C39' 1.3900 . ?
C39' C40' 1.3900 . ?
C40' C41' 1.3900 . ?
